# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Lee-B-J-Shim-J-H--Cu-Ni # implementation = 2004--Lee-B-J--Cu-Ni--LAMMPS--ipr1 # composition = CuNi # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan 3.215917850e+02 3.215917850e+02 nan nan 0.68 nan nan nan nan 3.010599923e+02 3.010599923e+02 nan nan 0.70 nan nan nan nan 2.817606992e+02 2.817606992e+02 nan nan 0.72 nan nan nan nan 2.636228037e+02 2.636228037e+02 nan nan 0.74 nan nan nan nan 2.465791799e+02 2.465791799e+02 nan nan 0.76 nan nan nan nan 2.305664615e+02 2.305664615e+02 nan nan 0.78 3.304543582e+02 3.304543582e+02 nan nan 2.155248370e+02 2.155248370e+02 nan nan 0.80 3.089485215e+02 3.089485215e+02 nan nan 2.013978551e+02 2.013978551e+02 nan nan 0.82 2.887520395e+02 2.887520395e+02 nan nan 1.881322416e+02 1.881322416e+02 nan nan 0.84 2.697883770e+02 2.697883770e+02 4.945235847e+02 4.945235847e+02 1.756777247e+02 1.756777247e+02 nan nan 0.86 2.519853379e+02 2.519853379e+02 4.613914228e+02 4.613914228e+02 1.639868709e+02 1.639868709e+02 5.000992490e+02 5.000992490e+02 0.88 2.352748257e+02 2.352748257e+02 4.303591997e+02 4.303591997e+02 1.530149293e+02 1.530149293e+02 4.674092158e+02 4.674092158e+02 0.90 2.195926165e+02 2.195926165e+02 4.012983823e+02 4.012983823e+02 1.427196832e+02 1.427196832e+02 4.367337988e+02 4.367337988e+02 0.92 2.048781442e+02 2.048781442e+02 3.740880963e+02 3.740880963e+02 1.330613118e+02 1.330613118e+02 4.079534634e+02 4.079534634e+02 0.94 1.910742972e+02 1.910742972e+02 3.486146795e+02 3.486146795e+02 1.240022569e+02 1.240022569e+02 3.809555624e+02 3.809555624e+02 0.96 1.781272272e+02 1.781272272e+02 3.247712617e+02 3.247712617e+02 1.155070988e+02 1.155070988e+02 3.556339488e+02 3.556339488e+02 0.98 1.659861666e+02 1.659861666e+02 3.024573680e+02 3.024573680e+02 1.075424377e+02 1.075424377e+02 3.318886096e+02 3.318886096e+02 1.00 1.546032579e+02 1.546032579e+02 2.815785447e+02 2.815785447e+02 1.000767819e+02 1.000767819e+02 3.096253199e+02 3.096253199e+02 1.02 1.439333903e+02 1.439333903e+02 2.620460071e+02 2.620460071e+02 9.308044178e+01 9.308044178e+01 2.887553167e+02 2.887553167e+02 1.04 1.339340471e+02 1.339340471e+02 2.437763071e+02 2.437763071e+02 8.652542998e+01 8.652542998e+01 2.691949893e+02 2.691949893e+02 1.06 1.245651602e+02 1.245651602e+02 2.266910201e+02 2.266910201e+02 8.038536656e+01 8.038536656e+01 2.508655889e+02 2.508655889e+02 1.08 1.157889730e+02 1.157889730e+02 2.107164497e+02 2.107164497e+02 7.463538945e+01 7.463538945e+01 2.336929523e+02 2.336929523e+02 1.10 1.075699107e+02 1.075699107e+02 1.957833499e+02 1.957833499e+02 6.925206980e+01 6.925206980e+01 2.176072419e+02 2.176072419e+02 1.12 9.987445785e+01 9.987445785e+01 1.818266624e+02 1.818266624e+02 6.421333180e+01 6.421333180e+01 2.025427004e+02 2.025427004e+02 1.14 9.267104244e+01 9.267104244e+01 1.687852699e+02 1.687852699e+02 5.949837706e+01 5.949837706e+01 1.884374184e+02 1.884374184e+02 1.16 8.592992649e+01 8.592992649e+01 1.566017633e+02 1.566017633e+02 5.508761288e+01 5.508761288e+01 1.752331152e+02 1.752331152e+02 1.18 7.962310258e+01 7.962310258e+01 1.452222225e+02 1.452222225e+02 5.096258465e+01 5.096258465e+01 1.628749323e+02 1.628749323e+02 1.20 7.372419604e+01 7.372419604e+01 1.345960092e+02 1.345960092e+02 4.710591178e+01 4.710591178e+01 1.513112373e+02 1.513112373e+02 1.22 6.820837268e+01 6.820837268e+01 1.246755730e+02 1.246755730e+02 4.350122725e+01 4.350122725e+01 1.404934401e+02 1.404934401e+02 1.24 6.305225143e+01 6.305225143e+01 1.154162675e+02 1.154162675e+02 4.013312036e+01 4.013312036e+01 1.303758184e+02 1.303758184e+02 1.26 5.823382190e+01 5.823382190e+01 1.067761778e+02 1.067761778e+02 3.698708276e+01 3.698708276e+01 1.209153529e+02 1.209153529e+02 1.28 5.373236656e+01 5.373236656e+01 9.871595777e+01 9.871595777e+01 3.404945731e+01 3.404945731e+01 1.120715729e+02 1.120715729e+02 1.30 4.952838705e+01 4.952838705e+01 9.119867683e+01 9.119867683e+01 3.130738984e+01 3.130738984e+01 1.038064087e+02 1.038064087e+02 1.32 4.560353478e+01 4.560353478e+01 8.418967570e+01 8.418967570e+01 2.874878353e+01 2.874878353e+01 9.608405425e+01 9.608405425e+01 1.34 4.194054522e+01 4.194054522e+01 7.765643049e+01 7.765643049e+01 2.636225583e+01 2.636225583e+01 8.887083602e+01 8.887083602e+01 1.36 3.852317596e+01 3.852317596e+01 7.156842483e+01 7.156842483e+01 2.413709776e+01 2.413709776e+01 8.213508999e+01 8.213508999e+01 1.38 3.533614812e+01 3.533614812e+01 6.589702938e+01 6.589702938e+01 2.206323540e+01 2.206323540e+01 7.584704529e+01 7.584704529e+01 1.40 3.236509112e+01 3.236509112e+01 6.061538848e+01 6.061538848e+01 2.013119364e+01 2.013119364e+01 6.997871463e+01 6.997871463e+01 1.42 2.959649045e+01 2.959649045e+01 5.569831339e+01 5.569831339e+01 1.833206182e+01 1.833206182e+01 6.450379063e+01 6.450379063e+01 1.44 2.701763841e+01 2.701763841e+01 5.112218183e+01 5.112218183e+01 1.665746132e+01 1.665746132e+01 5.939754827e+01 5.939754827e+01 1.46 2.461658759e+01 2.461658759e+01 4.686484343e+01 4.686484343e+01 1.509951503e+01 1.509951503e+01 5.463675270e+01 5.463675270e+01 1.48 2.238210697e+01 2.238210697e+01 4.290553068e+01 4.290553068e+01 1.365081836e+01 1.365081836e+01 5.019957233e+01 5.019957233e+01 1.50 2.030364046e+01 2.030364046e+01 3.922477529e+01 3.922477529e+01 1.230441205e+01 1.230441205e+01 4.606549687e+01 4.606549687e+01 1.52 1.837126776e+01 1.837126776e+01 3.580432925e+01 3.580432925e+01 1.105375637e+01 1.105375637e+01 4.221525997e+01 4.221525997e+01 1.54 1.657566749e+01 1.657566749e+01 3.262709081e+01 3.262709081e+01 9.892706834e+00 9.892706834e+00 3.863076635e+01 3.863076635e+01 1.56 1.490808233e+01 1.490808233e+01 2.967703463e+01 2.967703463e+01 8.815491226e+00 8.815491226e+00 3.529502297e+01 3.529502297e+01 1.58 1.336028616e+01 1.336028616e+01 2.693914622e+01 2.693914622e+01 7.816687981e+00 7.816687981e+00 3.219207425e+01 3.219207425e+01 1.60 1.192455301e+01 1.192455301e+01 2.439936017e+01 2.439936017e+01 6.891205719e+00 6.891205719e+00 2.930694090e+01 2.930694090e+01 1.62 1.059362789e+01 1.059362789e+01 2.204450214e+01 2.204450214e+01 6.034263984e+00 6.034263984e+00 2.662556228e+01 2.662556228e+01 1.64 9.360699082e+00 9.360699082e+00 1.986223422e+01 1.986223422e+01 5.241375033e+00 5.241375033e+00 2.413474207e+01 2.413474207e+01 1.66 8.219372209e+00 8.219372209e+00 1.784100358e+01 1.784100358e+01 4.508326680e+00 4.508326680e+00 2.182209706e+01 2.182209706e+01 1.68 7.163645631e+00 7.163645631e+00 1.596999424e+01 1.596999424e+01 3.831166103e+00 3.831166103e+00 1.967600889e+01 1.967600889e+01 1.70 6.187887307e+00 6.187887307e+00 1.423908163e+01 1.423908163e+01 3.206184566e+00 3.206184566e+00 1.768557851e+01 1.768557851e+01 1.72 5.286812973e+00 5.286812973e+00 1.263878994e+01 1.263878994e+01 2.629903025e+00 2.629903025e+00 1.584058338e+01 1.584058338e+01 1.74 4.455465548e+00 4.455465548e+00 1.116025198e+01 1.116025198e+01 2.099058534e+00 2.099058534e+00 1.413143702e+01 1.413143702e+01 1.76 3.689195745e+00 3.689195745e+00 9.795171505e+00 9.795171505e+00 1.610591447e+00 1.610591447e+00 1.254915099e+01 1.254915099e+01 1.78 2.983643758e+00 2.983643758e+00 8.535787764e+00 8.535787764e+00 1.161633330e+00 1.161633330e+00 1.108529901e+01 1.108529901e+01 1.80 2.334722049e+00 2.334722049e+00 7.374842199e+00 7.374842199e+00 7.494955928e-01 7.494955928e-01 9.731983195e+00 9.731983195e+00 1.82 1.738599071e+00 1.738599071e+00 6.305547145e+00 6.305547145e+00 3.716587426e-01 3.716587426e-01 8.481802273e+00 8.481802273e+00 1.84 1.191683979e+00 1.191683979e+00 5.321556447e+00 5.321556447e+00 2.576228363e-02 2.576228363e-02 7.327821603e+00 7.327821603e+00 1.86 6.906121863e-01 6.906121863e-01 4.416937824e+00 4.416937824e+00 -2.904048240e-01 -2.904048240e-01 6.263544969e+00 6.263544969e+00 1.88 2.322317774e-01 2.322317774e-01 3.586146935e+00 3.586146935e+00 -5.789131381e-01 -5.789131381e-01 5.282888031e+00 5.282888031e+00 1.90 -1.864092992e-01 -1.864092992e-01 2.824003004e+00 2.824003004e+00 -8.417012000e-01 -8.417012000e-01 4.380153307e+00 4.380153307e+00 1.92 -5.680752959e-01 -5.680752959e-01 2.125665936e+00 2.125665936e+00 -1.080583505e+00 -1.080583505e+00 3.550006639e+00 3.550006639e+00 1.94 -9.153540231e-01 -9.153540231e-01 1.486614828e+00 1.486614828e+00 -1.297258009e+00 -1.297258009e+00 2.787455040e+00 2.787455040e+00 1.96 -1.230667556e+00 -1.230667556e+00 9.026277838e-01 9.026277838e-01 -1.493313204e+00 -1.493313204e+00 2.087825832e+00 2.087825832e+00 1.98 -1.516282302e+00 -1.516282302e+00 3.697629814e-01 3.697629814e-01 -1.670234772e+00 -1.670234772e+00 1.446747030e+00 1.446747030e+00 2.00 -1.774318492e+00 -1.774318492e+00 -1.156591251e-01 -1.156591251e-01 -1.829411863e+00 -1.829411863e+00 8.601288691e-01 8.601288691e-01 2.02 -2.006759107e+00 -2.006759107e+00 -5.570724820e-01 -5.570724820e-01 -1.972142991e+00 -1.972142991e+00 3.241464447e-01 3.241464447e-01 2.04 -2.215458288e+00 -2.215458288e+00 -9.576811157e-01 -9.576811157e-01 -2.099641597e+00 -2.099641597e+00 -1.647766444e-01 -1.647766444e-01 2.06 -2.402149244e+00 -2.402149244e+00 -1.320473820e+00 -1.320473820e+00 -2.213041274e+00 -2.213041274e+00 -6.099836542e-01 -6.099836542e-01 2.08 -2.568451697e+00 -2.568451697e+00 -1.648237957e+00 -1.648237957e+00 -2.313400696e+00 -2.313400696e+00 -1.014599161e+00 -1.014599161e+00 2.10 -2.715878890e+00 -2.715878890e+00 -1.943572395e+00 -1.943572395e+00 -2.401708244e+00 -2.401708244e+00 -1.381542649e+00 -1.381542649e+00 2.12 -2.845844177e+00 -2.845844177e+00 -2.208899642e+00 -2.208899642e+00 -2.478886367e+00 -2.478886367e+00 -1.713541297e+00 -1.713541297e+00 2.14 -2.959667220e+00 -2.959667220e+00 -2.446477238e+00 -2.446477238e+00 -2.545795679e+00 -2.545795679e+00 -2.013141992e+00 -2.013141992e+00 2.16 -3.058579825e+00 -3.058579825e+00 -2.658408420e+00 -2.658408420e+00 -2.603238816e+00 -2.603238816e+00 -2.282722624e+00 -2.282722624e+00 2.18 -3.143731423e+00 -3.143731423e+00 -2.846652146e+00 -2.846652146e+00 -2.651964064e+00 -2.651964064e+00 -2.524502705e+00 -2.524502705e+00 2.20 -3.216194226e+00 -3.216194226e+00 -3.013032467e+00 -3.013032467e+00 -2.692668762e+00 -2.692668762e+00 -2.740553339e+00 -2.740553339e+00 2.22 -3.276968080e+00 -3.276968080e+00 -3.159247336e+00 -3.159247336e+00 -2.726002515e+00 -2.726002515e+00 -2.932806604e+00 -2.932806604e+00 2.24 -3.326985015e+00 -3.326985015e+00 -3.286876844e+00 -3.286876844e+00 -2.752570199e+00 -2.752570199e+00 -3.103064351e+00 -3.103064351e+00 2.26 -3.367113538e+00 -3.367113538e+00 -3.397390959e+00 -3.397390959e+00 -2.772934800e+00 -2.772934800e+00 -3.253006482e+00 -3.253006482e+00 2.28 -3.398162648e+00 -3.398162648e+00 -3.492156758e+00 -3.492156758e+00 -2.787620070e+00 -2.787620070e+00 -3.384198712e+00 -3.384198712e+00 2.30 -3.420885629e+00 -3.420885629e+00 -3.572445217e+00 -3.572445217e+00 -2.797113030e+00 -2.797113030e+00 -3.498099872e+00 -3.498099872e+00 2.32 -3.435983595e+00 -3.435983595e+00 -3.639437561e+00 -3.639437561e+00 -2.801866315e+00 -2.801866315e+00 -3.596068755e+00 -3.596068755e+00 2.34 -3.444108834e+00 -3.444108834e+00 -3.694231223e+00 -3.694231223e+00 -2.802300383e+00 -2.802300383e+00 -3.679370545e+00 -3.679370545e+00 2.36 -3.445867941e+00 -3.445867941e+00 -3.737845410e+00 -3.737845410e+00 -2.798805586e+00 -2.798805586e+00 -3.749182860e+00 -3.749182860e+00 2.38 -3.441824761e+00 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